diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate

C22H38O4 — CID 135011476

IUPACdiethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate
SMILESC=CCCCCCCCCC(CCCC=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H38O4/c1-5-9-11-12-13-14-15-17-19-22(18-16-10-6-2,20(23)25-7-3)21(24)26-8-4/h5-6H,1-2,7-19H2,3-4H3
InChIKeyJPOGKLJEIRUFOZ-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.76
Rot. Bonds17

About diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate

diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate (PubChem CID 135011476) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate
PubChem CID135011476
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namediethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate
SMILESC=CCCCCCCCCC(CCCC=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H38O4/c1-5-9-11-12-13-14-15-17-19-22(18-16-10-6-2,20(23)25-7-3)21(24)26-8-4/h5-6H,1-2,7-19H2,3-4H3
InChIKeyJPOGKLJEIRUFOZ-UHFFFAOYSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl (1-methylbutyl)allylmalonate
CID 95451
Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethylhexyl linoleoyl stearate
CID 129628078
Diethyl 2,2-dipentylmalonate
CID 249301
Diethyl 2,2-dihexylmalonate
CID 599758
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
Diethyl allyl(3-methyl-3-butenyl)malonate
CID 10516051
Diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
CID 11414136
Diethyl dioctylpropanedioate
CID 13007935
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
Ethyl 2-allylhexadecanoate
CID 14785825

Frequently Asked Questions

What is the IUPAC name of diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate?
The IUPAC name of diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate (CID 135011476) is diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate.
What is the SMILES notation for diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate?
The canonical SMILES for diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate is C=CCCCCCCCCC(CCCC=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate?
The InChIKey is JPOGKLJEIRUFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-5-9-11-12-13-14-15-17-19-22(18-16-10-6-2,20(23)25-7-3)21(24)26-8-4/h5-6H,1-2,7-19H2,3-4H3.
What are the key properties of diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate?
diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate has a molecular weight of 366.54 g/mol, XLogP of 5.76, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-dec-9-enyl-2-pent-4-enylpropanedioate is sourced from PubChem (CID 135011476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).